Pediocin A

Details

• Internal ID: 6149256e-da90-400a-b2e2-cc1065d347c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[1-[[3-hydroxy-1-oxo-1-[[1-oxo-1-(2-oxoethylamino)-3-sulfanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
• SMILES (Canonical): CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N
• SMILES (Isomeric): CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC=O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)N
• InChI: InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)
• InChI Key: RHSNSGBFUQLGRZ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈N₁₂O₁₄S
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.46986606 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -5.36
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8613	86.13%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7164	71.64%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8551	85.51%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9654	96.54%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.8356	83.56%
CYP3A4 substrate	+	0.6782	67.82%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7678	76.78%
CYP3A4 inhibition	-	0.6190	61.90%
CYP2C9 inhibition	-	0.8674	86.74%
CYP2C19 inhibition	-	0.7370	73.70%
CYP2D6 inhibition	-	0.8315	83.15%
CYP1A2 inhibition	-	0.8925	89.25%
CYP2C8 inhibition	+	0.6187	61.87%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6687	66.87%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6782	67.82%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8967	89.67%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7929	79.29%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5780	57.80%
Acute Oral Toxicity (c)	III	0.7245	72.45%
Estrogen receptor binding	+	0.7716	77.16%
Androgen receptor binding	+	0.7712	77.12%
Thyroid receptor binding	+	0.5580	55.80%
Glucocorticoid receptor binding	+	0.5769	57.69%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.7060	70.60%
Honey bee toxicity	-	0.8079	80.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7830	78.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.28%	97.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	98.89%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.60%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	98.46%	90.20%
CHEMBL236	P41143	Delta opioid receptor	98.35%	99.35%
CHEMBL2514	O95665	Neurotensin receptor 2	97.20%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.98%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.01%	93.10%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.85%	95.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.58%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	91.25%	85.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.74%	92.29%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.54%	89.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.05%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.81%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	87.87%	93.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.76%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.09%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.99%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.86%	93.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.50%	91.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.32%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.20%	95.89%
CHEMBL3891	P07384	Calpain 1	85.62%	93.04%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.58%	97.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.55%	89.50%
CHEMBL4208	P20618	Proteasome component C5	85.55%	90.00%
CHEMBL3837	P07711	Cathepsin L	85.53%	96.61%
CHEMBL249	P25103	Neurokinin 1 receptor	85.33%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.15%	95.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	85.02%	91.23%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	84.72%	98.94%
CHEMBL3401	O75469	Pregnane X receptor	84.71%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.26%	90.24%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.13%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.01%	96.90%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.68%	98.33%
CHEMBL3176	O43603	Galanin receptor 2	83.64%	98.89%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	82.70%	88.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.24%	96.28%
CHEMBL221	P23219	Cyclooxygenase-1	81.96%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.44%	91.71%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	81.34%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.98%	95.52%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.12%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584442
• LOTUS: LTS0005990
• wikiData: Q77369089